methyl-tri(octan-2-yl)azanium chloride

C25H54ClN — CID 12783666

IUPACmethyl-tri(octan-2-yl)azanium chloride
SMILESCCCCCCC(C)[N+](C)(C(C)CCCCCC)C(C)CCCCCC.[Cl-]
InChIInChI=1S/C25H54N.ClH/c1-8-11-14-17-20-23(4)26(7,24(5)21-18-15-12-9-2)25(6)22-19-16-13-10-3;/h23-25H,8-22H2,1-7H3;1H/q+1;/p-1
InChIKeyQEVYQHFZTXUKJU-UHFFFAOYSA-M
MW404.17 g/mol
LogP5.51
Rot. Bonds18

About methyl-tri(octan-2-yl)azanium chloride

methyl-tri(octan-2-yl)azanium chloride (PubChem CID 12783666) has the molecular formula C25H54ClN and a molecular weight of 404.17 g/mol. Its IUPAC name is methyl-tri(octan-2-yl)azanium chloride.

Molecular Properties

Compound Namemethyl-tri(octan-2-yl)azanium chloride
PubChem CID12783666
Molecular FormulaC25H54ClN
Molecular Weight404.17 g/mol
Exact Mass403.39
IUPAC Namemethyl-tri(octan-2-yl)azanium chloride
SMILESCCCCCCC(C)[N+](C)(C(C)CCCCCC)C(C)CCCCCC.[Cl-]
InChIInChI=1S/C25H54N.ClH/c1-8-11-14-17-20-23(4)26(7,24(5)21-18-15-12-9-2)25(6)22-19-16-13-10-3;/h23-25H,8-22H2,1-7H3;1H/q+1;/p-1
InChIKeyQEVYQHFZTXUKJU-UHFFFAOYSA-M
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl-tri(octan-2-yl)azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

icosan-2-yl(trimethyl)azanium chloride
CID 139396717
decan-2-yl(trimethyl)azanium chloride
CID 174768597
docosan-2-yl(trimethyl)azanium
CID 141375855
hexadecan-2-yl-hexadecyl-dimethylazanium chloride
CID 141338407
decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
triethyl(hexadecan-2-yl)azanium
CID 87135879
ethyl-heptan-2-yl-dimethylazanium
CID 123202760
triethyl(octan-2-yl)azanium
CID 57165770
dimethyl-bis(2-methyltetradecyl)azanium chloride
CID 18681297
N-methyl-N-tetradecylheptadecan-2-amine oxide
CID 88638529

Frequently Asked Questions

What is the IUPAC name of methyl-tri(octan-2-yl)azanium chloride?
The IUPAC name of methyl-tri(octan-2-yl)azanium chloride (CID 12783666) is methyl-tri(octan-2-yl)azanium chloride.
What is the SMILES notation for methyl-tri(octan-2-yl)azanium chloride?
The canonical SMILES for methyl-tri(octan-2-yl)azanium chloride is CCCCCCC(C)[N+](C)(C(C)CCCCCC)C(C)CCCCCC.[Cl-].
What is the InChIKey of methyl-tri(octan-2-yl)azanium chloride?
The InChIKey is QEVYQHFZTXUKJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.ClH/c1-8-11-14-17-20-23(4)26(7,24(5)21-18-15-12-9-2)25(6)22-19-16-13-10-3;/h23-25H,8-22H2,1-7H3;1H/q+1;/p-1.
What are the key properties of methyl-tri(octan-2-yl)azanium chloride?
methyl-tri(octan-2-yl)azanium chloride has a molecular weight of 404.17 g/mol, XLogP of 5.51, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-tri(octan-2-yl)azanium chloride is sourced from PubChem (CID 12783666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).